IFLAB-ZINC04263711

MMsINC code: MMs02031944

• Type: Neutral
• Formula: C₂₀H₃₁NO₃
• SMILES: O(CC(O)CN1CC(CC(C1)C)C)c1ccc(OC)cc1CC=C
• InChI: InChI=1/C20H31NO3/c1-5-6-17-10-19(23-4)7-8-20(17)24-14-18(22)13-21-11-15(2)9-16(3)12-21/h5,7-8,10,15-16,18,22H,1,6,9,11-14H2,2-4H3/t15-,16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=91.9233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.472 g/mol
• logS: -3.49684
• SlogP: 3.14127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385059
• Sterimol/B1: 2.84134
• Sterimol/B2: 4.15544
• Sterimol/B3: 4.18553
• Sterimol/B4: 6.84195
• Sterimol/L: 18.7631

Surface and Volume Properties

• Accessible surface: 648.208
• Positive charged surface: 495.195
• Negative charged surface: 153.013
• Volume: 357.5
• Hydrophobic surface: 517.999
• Hydrophilic surface: 130.209

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1